Journal
CHEMISTRY OF MATERIALS
Volume 28, Issue 1, Pages 3-16Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.5b03266
Keywords
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Funding
- Office of Naval Research [N00014-14-1-0171]
- National Science Foundation Chemistry Research Instrumentation and Facilities (CRIF) Program [CHE-0946869]
- Center for Applied Energy Research (CAER)
- University of Kentucky Vice President for Research
- Office of Naval Research Global [N62909-15-1-2003]
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Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from pi-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class.
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